Try beta.chemspider
10-(1,3-Benzothiazol-2-yl)-1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one
CC1(CCN2CCC(c3c2c1cc4c3oc(=O)c(c4)c5nc6ccccc6s5)(C)C)C
InChI=1S/C26H26N2O2S/c1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23/h5-8,13-14H,9-12H2,1-4H3
MSDMPJCOOXURQD-UHFFFAOYSA-N
CSID:4287863, http://www.chemspider.com/Chemical-Structure.4287863.html (accessed 07:23, May 16, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 7.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.70 (Adapted Stein & Brown method) Melting Pt (deg C): 252.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.77E-013 (Modified Grain method) Subcooled liquid VP: 1.74E-010 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.001336 log Kow used: 7.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0031248 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.45E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.447E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.22 (KowWin est) Log Kaw used: -10.740 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.960 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1436 Biowin2 (Non-Linear Model) : 0.0091 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7088 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8606 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0468 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0844 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.32E-008 Pa (1.74E-010 mm Hg) Log Koa (Koawin est ): 17.960 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 129 Octanol/air (Koa) model: 2.24E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.5667 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.769 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.345E+006 Log Koc: 6.129 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.502 (BCF = 3.179e+004) log Kow used: 7.22 (estimated) Volatilization from Water: Henry LC: 4.45E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.73E+009 hours (1.138E+008 days) Half-Life from Model Lake : 2.978E+010 hours (1.241E+009 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0018 0.834 1000 Water 0.716 4.32e+003 1000 Soil 46.8 8.64e+003 1000 Sediment 52.5 3.89e+004 0 Persistence Time: 1.24e+004 hr
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